Navigation

HEAS Data Platform · Materials Science Database

Ga2Bi2H7

Alexandria ALEX

Alex-ID: agm006334585 · Space group: P-1 (#2)

Basic Information

Formula
Ga2Bi2H7
Alex-ID
agm006334585
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
175.58
ų
Cell a
4.6708
Å
Cell b
5.3804
Å
Cell c
7.3993
Å
α angle
102.28
°
β angle
100.62
°
γ angle
97.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2Bi2H7
Ga
2.00 · 18.2%
Bi
2.00 · 18.2%
H
7.00 · 63.6%

Energy & Stability

Energy above hull
0.1932
eV/atom
Formation energy
0.1567
eV/atom
Corrected total energy
-34.7746
eV
Raw total energy
-34.7746
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1245
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_107_spg12

Decomposition

BiH2 BiH9 Ga

Computed at

2025-05-28 03:22:15

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006334585).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006334585
data_agm006334585
_cell_length_a     4.67081
_cell_length_b     5.38040
_cell_length_c     7.39929
_cell_angle_alpha  102.27572
_cell_angle_beta   100.61763
_cell_angle_gamma  97.84263
_cell_volume       175.57628
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ga1 Ga 0.72504 0.74141 0.96640 1.00000
  Ga2 Ga 0.27496 0.25859 0.03360 1.00000
  Bi1 Bi 0.71755 0.31536 0.51221 1.00000
  Bi2 Bi 0.28245 0.68464 0.48779 1.00000
  H1 H 0.84366 0.51559 0.82774 1.00000
  H2 H 0.54405 0.18825 0.17643 1.00000
  H3 H 0.15634 0.48441 0.17226 1.00000
  H4 H 0.45595 0.81175 0.82357 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
  H6 H 0.70109 0.71631 0.17333 1.00000
  H7 H 0.29891 0.28369 0.82667 1.00000
Get direct link